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CHEMDIV-ZINC02075435

 MMsINC code: MMs00870309
Type: Neutral
Formula: C18H21N3O
SMILES:   O=C(NCCCN(C)C)c1cc2c3c([nH]c2cc1)cccc3
InChI:   InChI=1/C18H21N3O/c1-21(2)11-5-10-19-18(22)13-8-9-17-15(12-13)14-6-3-4-7-16(14)20-17/h3-4,6-9,12,20H,5,10-11H2,1-2H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.386 g/mol  logS: -3.76725  SlogP: 3.0026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123153  Sterimol/B1: 2.3746  Sterimol/B2: 3.48496  Sterimol/B3: 3.77147
  Sterimol/B4: 5.21117  Sterimol/L: 20.0397 
 
 Surface and Volume Properties
  Accessible surface: 577.135  Positive charged surface: 396.672  Negative charged surface: 169.103  Volume: 303
  Hydrophobic surface: 507.701  Hydrophilic surface: 69.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00870310
CHEMDIV-ZINC02075435